| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -527.880684 |
| Energy at 298.15K | |
| HF Energy | -527.635187 |
| Nuclear repulsion energy | 95.589384 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 1262 | 1262 | 4.21 | |||
| 2 | A' | 1114 | 1114 | 121.97 | |||
| 3 | A' | 287 | 287 | 32.47 |
| A | B | C |
|---|---|---|
| 2.56120 | 0.30827 | 0.27515 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.319 | 0.000 |
| N2 | 1.429 | -0.152 | 0.000 |
| O3 | -1.251 | -0.504 | 0.000 |
| S1 | N2 | O3 | |
|---|---|---|---|
| S1 | 1.5048 | 1.4972 | N2 | 1.5048 | 2.7031 | O3 | 1.4972 | 2.7031 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N2 | S1 | O3 | 128.432 |